Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2001

data_2 

_database_code_CSD	160558

_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Callaway, Wyeth'
'Lynch, Vincent'
'Sessler, Jonathan L.'
'Shevchuk, Sergiy V.'

_publ_contact_author_name     	'Prof Jonathan L Sessler'  
_publ_contact_author_address 
;
Prof Jonathan L Sessler
Department of Chemistry & Biochemistry
The University of Texas at Austin
Institute for Cellular & Molecular
Austin
TX 78712-1167
UNITED STATES OF AMERICA
;

_publ_contact_author_email       'SESSLER@MAIL.UTEXAS.EDU'


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C38 H46 N4 O8' 
_chemical_formula_weight          686.79 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, -y, -z' 

_cell_length_a                    9.7740(3) 
_cell_length_b                    12.2750(4) 
_cell_length_c                    16.3590(5) 
_cell_angle_alpha                 69.217(2) 
_cell_angle_beta                  84.584(2) 
_cell_angle_gamma                 82.626(2) 
_cell_volume                      1817.27(10) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     123(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        plates 
_exptl_crystal_colour             'dark green' 
_exptl_crystal_size_max           .35 
_exptl_crystal_size_mid           .30 
_exptl_crystal_size_min           .10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.255 
_exptl_crystal_density_method     none 
_exptl_crystal_F_000              732 
_exptl_absorpt_coefficient_mu     0.088 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       123(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Nonius Kappa CCD' 
_diffrn_measurement_method        '\w-scans' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             13040 
_diffrn_reflns_av_R_equivalents   0.0286 
_diffrn_reflns_av_sigmaI/netI     0.0655 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          3.17 
_diffrn_reflns_theta_max          27.48 
_reflns_number_total              8267 
_reflns_number_observed           5372 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
are based on F, with F set to zero for negative F^2^. The observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
; 

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.5636P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     refall 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0079(8) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          8267 
_refine_ls_number_parameters      636 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0941 
_refine_ls_R_factor_obs           0.0498 
_refine_ls_wR_factor_all          0.1136 
_refine_ls_wR_factor_obs          0.0981 
_refine_ls_goodness_of_fit_all    1.048 
_refine_ls_goodness_of_fit_obs    1.147 
_refine_ls_restrained_S_all       1.048 
_refine_ls_restrained_S_obs       1.147 
_refine_ls_shift/esd_max          0.002 
_refine_ls_shift/esd_mean         0.000 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
O1 O 0.19384(14) 0.14580(11) 1.32468(8) 0.0376(3) Uani 1 d . . 
O2 O 0.35543(15) -0.00663(11) 1.33675(8) 0.0417(3) Uani 1 d . . 
O3 O 0.07777(14) -0.03481(11) 1.28235(8) 0.0374(3) Uani 1 d . . 
O4 O -0.10923(15) 0.08646(12) 1.29424(9) 0.0467(4) Uani 1 d . . 
O5 O -0.30474(13) 0.62059(11) 0.68067(8) 0.0339(3) Uani 1 d . . 
O6 O -0.4460(2) 0.76100(13) 0.59128(10) 0.0536(4) Uani 1 d . . 
O7 O 0.90069(12) 0.26638(11) 0.75754(8) 0.0348(3) Uani 1 d . . 
O8 O 1.09534(14) 0.26358(13) 0.67302(9) 0.0456(4) Uani 1 d . . 
N1 N 0.18295(15) 0.16408(12) 1.14131(9) 0.0270(3) Uani 1 d . . 
N2 N 0.0314(2) 0.35093(13) 0.98499(9) 0.0253(3) Uani 1 d . . 
N3 N 0.26469(14) 0.35077(12) 0.86435(9) 0.0247(3) Uani 1 d . . 
N4 N 0.4223(2) 0.17953(13) 1.00197(9) 0.0263(3) Uani 1 d . . 
C1 C 0.2880(2) 0.11109(15) 1.19377(11) 0.0285(4) Uani 1 d . . 
C2 C 0.2711(2) 0.0857(2) 1.29149(12) 0.0328(4) Uani 1 d . . 
C3 C 0.0121(2) 0.0601(2) 1.25628(12) 0.0333(4) Uani 1 d . . 
C4 C 0.0508(2) 0.15970(15) 1.17455(11) 0.0279(4) Uani 1 d . . 
C5 C -0.0601(2) 0.2345(2) 1.13260(11) 0.0284(4) Uani 1 d . . 
C6 C -0.0692(2) 0.3235(2) 1.05107(11) 0.0266(4) Uani 1 d . . 
C7 C -0.1906(2) 0.3998(2) 1.01935(11) 0.0274(4) Uani 1 d . . 
C8 C -0.1608(2) 0.47183(15) 0.93492(11) 0.0258(4) Uani 1 d . . 
C9 C -0.0203(2) 0.43824(14) 0.91223(11) 0.0246(4) Uani 1 d . . 
C10 C 0.0491(2) 0.4779(2) 0.83086(12) 0.0258(4) Uani 1 d . . 
C11 C 0.1800(2) 0.43537(14) 0.80720(11) 0.0251(4) Uani 1 d . . 
C12 C 0.2415(2) 0.47179(15) 0.71794(11) 0.0260(4) Uani 1 d . . 
C13 C 0.3661(2) 0.40689(15) 0.72205(11) 0.0264(4) Uani 1 d . . 
C14 C 0.3787(2) 0.33232(15) 0.81361(11) 0.0245(4) Uani 1 d . . 
C15 C 0.4937(2) 0.25412(15) 0.84597(11) 0.0257(4) Uani 1 d . . 
C16 C 0.5158(2) 0.18530(14) 0.93206(11) 0.0251(4) Uani 1 d . . 
C17 C 0.6379(2) 0.11187(15) 0.96678(12) 0.0276(4) Uani 1 d . . 
C18 C 0.6178(2) 0.06782(15) 1.05628(12) 0.0288(4) Uani 1 d . . 
C19 C 0.4808(2) 0.11048(15) 1.07876(11) 0.0281(4) Uani 1 d . . 
C20 C 0.4225(2) 0.0870(2) 1.16338(12) 0.0297(4) Uani 1 d . . 
C21 C 0.3449(3) -0.0350(2) 1.43099(13) 0.0510(6) Uani 1 d . . 
C22 C -0.1579(3) -0.0077(2) 1.3694(2) 0.0605(7) Uani 1 d . . 
C23 C -0.3255(2) 0.3998(2) 1.07096(15) 0.0375(5) Uani 1 d . . 
C24 C -0.2552(2) 0.5625(2) 0.87327(12) 0.0285(4) Uani 1 d . . 
C25 C -0.3481(2) 0.5102(2) 0.82935(12) 0.0274(4) Uani 1 d . . 
C26 C -0.4128(2) 0.6006(2) 0.75030(12) 0.0318(4) Uani 1 d . . 
C27 C -0.3351(2) 0.7050(2) 0.60447(13) 0.0383(5) Uani 1 d . . 
C28 C -0.2130(3) 0.7193(2) 0.5403(2) 0.0509(6) Uani 1 d . . 
C29 C 0.1759(2) 0.5605(2) 0.63908(12) 0.0329(4) Uani 1 d . . 
C30 C 0.1883(3) 0.6871(2) 0.6302(2) 0.0505(6) Uani 1 d . . 
C31 C 0.4707(2) 0.4075(2) 0.64870(13) 0.0341(4) Uani 1 d . . 
C32 C 0.4685(3) 0.3033(3) 0.6187(2) 0.0546(6) Uani 1 d . . 
C33 C 0.7650(2) 0.0948(2) 0.91244(13) 0.0291(4) Uani 1 d . . 
C34 C 0.8749(2) 0.1743(2) 0.91140(13) 0.0307(4) Uani 1 d . . 
C35 C 0.9761(2) 0.1945(2) 0.83374(13) 0.0322(4) Uani 1 d . . 
C36 C 0.9736(2) 0.2914(2) 0.68020(13) 0.0388(5) Uani 1 d . . 
C37 C 0.8826(3) 0.3563(3) 0.6064(2) 0.0621(7) Uani 1 d . . 
C38 C 0.7181(2) -0.0112(2) 1.11988(15) 0.0380(5) Uani 1 d . . 
H2N H 0.1147(20) 0.3155(16) 0.9868(12) 0.030(5) Uiso 1 d . . 
H4N H 0.3401(21) 0.2234(17) 0.9956(12) 0.039(6) Uiso 1 d . . 
H5 H -0.1456(19) 0.2246(16) 1.1671(12) 0.034(5) Uiso 1 d . . 
H10 H -0.0026(18) 0.5362(16) 0.7882(12) 0.025(5) Uiso 1 d . . 
H15 H 0.5696(19) 0.2474(15) 0.8036(12) 0.033(5) Uiso 1 d . . 
H20 H 0.4868(19) 0.0444(16) 1.2091(12) 0.032(5) Uiso 1 d . . 
H21A H 0.3718(23) 0.0368(21) 1.4440(14) 0.059(7) Uiso 1 d . . 
H21B H 0.4157(23) -0.1039(20) 1.4529(14) 0.052(6) Uiso 1 d . . 
H21C H 0.2455(28) -0.0509(22) 1.4541(17) 0.076(8) Uiso 1 d . . 
H22A H -0.2494(26) 0.0246(21) 1.3864(15) 0.064(7) Uiso 1 d . . 
H22B H -0.1650(24) -0.0778(23) 1.3527(16) 0.069(7) Uiso 1 d . . 
H22C H -0.0852(25) -0.0301(21) 1.4169(17) 0.066(8) Uiso 1 d . . 
H23A H -0.3713(26) 0.3289(24) 1.0797(16) 0.079(8) Uiso 1 d . . 
H23B H -0.3156(22) 0.3954(19) 1.1308(16) 0.056(7) Uiso 1 d . . 
H23C H -0.3913(26) 0.4622(23) 1.0407(16) 0.069(8) Uiso 1 d . . 
H24A H -0.2004(18) 0.6201(16) 0.8266(12) 0.031(5) Uiso 1 d . . 
H24B H -0.3149(19) 0.6088(16) 0.9052(12) 0.038(5) Uiso 1 d . . 
H25A H -0.2926(18) 0.4500(16) 0.8114(11) 0.030(5) Uiso 1 d . . 
H25B H -0.4205(19) 0.4750(15) 0.8718(12) 0.031(5) Uiso 1 d . . 
H26A H -0.4427(17) 0.6788(16) 0.7580(11) 0.028(5) Uiso 1 d . . 
H26B H -0.4912(19) 0.5746(16) 0.7317(12) 0.033(5) Uiso 1 d . . 
H28A H -0.1429(30) 0.7588(26) 0.5571(19) 0.097(10) Uiso 1 d . . 
H28B H -0.2442(30) 0.7689(26) 0.4818(21) 0.098(10) Uiso 1 d . . 
H28C H -0.1815(32) 0.6453(30) 0.5329(20) 0.107(11) Uiso 1 d . . 
H29A H 0.2191(20) 0.5439(17) 0.5855(14) 0.045(6) Uiso 1 d . . 
H29B H 0.0765(21) 0.5470(16) 0.6414(12) 0.035(5) Uiso 1 d . . 
H30A H 0.1392(21) 0.7471(19) 0.5722(14) 0.052(6) Uiso 1 d . . 
H30B H 0.2882(26) 0.7019(19) 0.6244(15) 0.062(7) Uiso 1 d . . 
H30C H 0.1435(24) 0.7054(20) 0.6811(16) 0.064(7) Uiso 1 d . . 
H31B H 0.4490(20) 0.4807(19) 0.5965(14) 0.046(6) Uiso 1 d . . 
H31A H 0.5671(21) 0.4050(16) 0.6684(12) 0.038(5) Uiso 1 d . . 
H32A H 0.5344(25) 0.3081(21) 0.5657(17) 0.070(7) Uiso 1 d . . 
H32B H 0.3717(28) 0.3076(21) 0.6037(16) 0.067(8) Uiso 1 d . . 
H32C H 0.4963(28) 0.2285(26) 0.6665(19) 0.087(10) Uiso 1 d . . 
H33B H 0.8047(20) 0.0119(19) 0.9344(13) 0.043(6) Uiso 1 d . . 
H33A H 0.7423(18) 0.1155(15) 0.8499(12) 0.031(5) Uiso 1 d . . 
H34A H 0.9276(20) 0.1354(17) 0.9662(13) 0.042(5) Uiso 1 d . . 
H34B H 0.8292(19) 0.2508(17) 0.9125(12) 0.035(5) Uiso 1 d . . 
H35A H 1.0166(18) 0.1186(16) 0.8245(11) 0.031(5) Uiso 1 d . . 
H35B H 1.0560(21) 0.2376(17) 0.8349(12) 0.040(5) Uiso 1 d . . 
H37A H 0.9396(27) 0.3889(23) 0.5535(18) 0.080(8) Uiso 1 d . . 
H37B H 0.8206(28) 0.2968(24) 0.6013(17) 0.082(9) Uiso 1 d . . 
H37C H 0.8275(33) 0.4240(29) 0.6183(20) 0.107(11) Uiso 1 d . . 
H38A H 0.6821(26) -0.0800(24) 1.1650(17) 0.078(8) Uiso 1 d . . 
H38B H 0.7599(28) 0.0237(24) 1.1520(18) 0.087(9) Uiso 1 d . . 
H38C H 0.7942(31) -0.0453(26) 1.0887(19) 0.100(10) Uiso 1 d . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
O1 0.0520(8) 0.0359(8) 0.0282(7) -0.0146(6) -0.0048(6) -0.0038(6) 
O2 0.0639(9) 0.0339(8) 0.0226(7) -0.0053(6) -0.0093(6) 0.0036(7) 
O3 0.0520(8) 0.0282(7) 0.0305(7) -0.0072(6) 0.0000(6) -0.0088(6) 
O4 0.0630(10) 0.0365(8) 0.0339(8) -0.0094(6) 0.0218(7) -0.0071(7) 
O5 0.0365(7) 0.0332(7) 0.0279(7) -0.0061(6) 0.0009(6) -0.0042(6) 
O6 0.0520(10) 0.0501(10) 0.0483(9) -0.0002(8) -0.0197(7) -0.0046(8) 
O7 0.0284(7) 0.0368(8) 0.0368(7) -0.0116(6) -0.0006(6) 0.0009(6) 
O8 0.0340(8) 0.0548(9) 0.0538(9) -0.0261(8) 0.0081(7) -0.0113(7) 
N1 0.0352(9) 0.0236(8) 0.0233(8) -0.0089(6) -0.0029(6) -0.0040(6) 
N2 0.0215(8) 0.0274(8) 0.0271(8) -0.0098(7) -0.0005(6) -0.0026(7) 
N3 0.0227(7) 0.0254(8) 0.0254(8) -0.0078(6) -0.0023(6) -0.0031(6) 
N4 0.0252(8) 0.0260(8) 0.0269(8) -0.0083(7) -0.0047(6) 0.0001(7) 
C1 0.0395(11) 0.0218(9) 0.0245(9) -0.0071(8) -0.0050(8) -0.0047(8) 
C2 0.0447(11) 0.0269(10) 0.0278(10) -0.0086(9) -0.0055(9) -0.0066(9) 
C3 0.0469(12) 0.0315(11) 0.0249(10) -0.0135(9) 0.0024(9) -0.0085(9) 
C4 0.0376(11) 0.0267(10) 0.0225(9) -0.0116(8) 0.0014(8) -0.0074(8) 
C5 0.0320(10) 0.0295(10) 0.0262(10) -0.0125(8) 0.0037(8) -0.0074(8) 
C6 0.0282(9) 0.0291(10) 0.0274(9) -0.0149(8) 0.0010(7) -0.0075(8) 
C7 0.0263(9) 0.0301(10) 0.0306(10) -0.0162(8) -0.0002(8) -0.0038(8) 
C8 0.0251(9) 0.0246(9) 0.0314(10) -0.0138(8) -0.0023(7) -0.0032(7) 
C9 0.0263(9) 0.0221(9) 0.0275(9) -0.0103(8) -0.0039(7) -0.0037(7) 
C10 0.0246(9) 0.0235(9) 0.0290(10) -0.0083(8) -0.0045(8) -0.0022(8) 
C11 0.0256(9) 0.0242(9) 0.0261(9) -0.0085(8) -0.0035(7) -0.0042(7) 
C12 0.0271(9) 0.0245(9) 0.0257(9) -0.0068(7) -0.0038(7) -0.0039(7) 
C13 0.0275(9) 0.0267(9) 0.0246(9) -0.0077(8) -0.0018(7) -0.0049(8) 
C14 0.0216(9) 0.0253(9) 0.0275(9) -0.0093(8) -0.0021(7) -0.0047(7) 
C15 0.0240(9) 0.0255(9) 0.0287(10) -0.0102(8) -0.0019(8) -0.0036(7) 
C16 0.0247(9) 0.0235(9) 0.0287(9) -0.0100(8) -0.0031(7) -0.0042(7) 
C17 0.0254(9) 0.0240(9) 0.0356(10) -0.0118(8) -0.0063(8) -0.0025(7) 
C18 0.0289(10) 0.0249(9) 0.0328(10) -0.0078(8) -0.0088(8) -0.0046(8) 
C19 0.0312(10) 0.0236(9) 0.0294(10) -0.0070(8) -0.0085(8) -0.0035(8) 
C20 0.0373(11) 0.0246(10) 0.0269(10) -0.0070(8) -0.0077(8) -0.0031(8) 
C21 0.082(2) 0.0437(14) 0.0223(11) -0.0062(10) -0.0126(11) 0.0031(14) 
C22 0.082(2) 0.0445(15) 0.0427(15) -0.0058(12) 0.0300(15) -0.0126(14) 
C23 0.0294(11) 0.0464(13) 0.0369(12) -0.0170(11) 0.0044(9) -0.0014(10) 
C24 0.0256(9) 0.0257(10) 0.0353(10) -0.0126(9) -0.0008(8) -0.0009(8) 
C25 0.0247(9) 0.0268(10) 0.0300(10) -0.0089(8) 0.0009(8) -0.0043(8) 
C26 0.0273(10) 0.0341(11) 0.0336(11) -0.0109(9) -0.0019(8) -0.0039(8) 
C27 0.0486(13) 0.0340(11) 0.0323(11) -0.0076(9) -0.0113(9) -0.0087(10) 
C28 0.073(2) 0.0499(15) 0.0293(12) -0.0110(11) 0.0060(11) -0.0175(13) 
C29 0.0304(11) 0.0334(11) 0.0285(10) -0.0039(9) -0.0032(8) 0.0011(8) 
C30 0.0512(15) 0.0356(13) 0.054(2) -0.0010(11) -0.0100(12) -0.0041(11) 
C31 0.0325(11) 0.0383(12) 0.0275(10) -0.0086(9) 0.0018(8) 0.0003(9) 
C32 0.053(2) 0.073(2) 0.050(2) -0.0392(15) 0.0039(13) -0.0059(13) 
C33 0.0265(10) 0.0256(10) 0.0375(11) -0.0136(9) -0.0067(8) 0.0005(8) 
C34 0.0265(10) 0.0311(11) 0.0377(11) -0.0159(9) -0.0047(8) -0.0009(8) 
C35 0.0268(10) 0.0334(11) 0.0401(11) -0.0173(9) -0.0060(8) -0.0003(8) 
C36 0.0363(12) 0.0398(12) 0.0425(12) -0.0172(10) 0.0058(9) -0.0095(9) 
C37 0.050(2) 0.078(2) 0.0416(14) -0.0030(14) 0.0015(12) -0.0020(15) 
C38 0.0349(12) 0.0347(12) 0.0408(12) -0.0067(10) -0.0142(10) -0.0001(9) 

_geom_special_details 
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
; 

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
O1 C2 1.213(2) . ? 
O2 C2 1.339(2) . ? 
O2 C21 1.452(2) . ? 
O3 C3 1.207(2) . ? 
O4 C3 1.342(2) . ? 
O4 C22 1.448(3) . ? 
O5 C27 1.338(2) . ? 
O5 C26 1.454(2) . ? 
O6 C27 1.201(2) . ? 
O7 C36 1.347(2) . ? 
O7 C35 1.450(2) . ? 
O8 C36 1.201(2) . ? 
N1 C1 1.346(2) . ? 
N1 C4 1.354(2) . ? 
N2 C6 1.369(2) . ? 
N2 C9 1.375(2) . ? 
N2 H2N 0.87(2) . ? 
N3 C11 1.369(2) . ? 
N3 C14 1.370(2) . ? 
N4 C19 1.371(2) . ? 
N4 C16 1.382(2) . ? 
N4 H4N 0.90(2) . ? 
C1 C20 1.395(3) . ? 
C1 C2 1.513(2) . ? 
C3 C4 1.513(3) . ? 
C4 C5 1.388(3) . ? 
C5 C6 1.394(3) . ? 
C5 H5 0.96(2) . ? 
C6 C7 1.429(2) . ? 
C7 C8 1.377(2) . ? 
C7 C23 1.497(2) . ? 
C8 C9 1.435(2) . ? 
C8 C24 1.491(3) . ? 
C9 C10 1.387(2) . ? 
C10 C11 1.392(2) . ? 
C10 H10 0.93(2) . ? 
C11 C12 1.461(2) . ? 
C12 C13 1.361(2) . ? 
C12 C29 1.497(3) . ? 
C13 C14 1.459(2) . ? 
C13 C31 1.500(2) . ? 
C14 C15 1.393(2) . ? 
C15 C16 1.382(2) . ? 
C15 H15 0.98(2) . ? 
C16 C17 1.431(2) . ? 
C17 C18 1.373(2) . ? 
C17 C33 1.495(2) . ? 
C18 C19 1.437(2) . ? 
C18 C38 1.489(3) . ? 
C19 C20 1.391(2) . ? 
C20 H20 0.98(2) . ? 
C21 H21A 1.05(2) . ? 
C21 H21B 1.00(2) . ? 
C21 H21C 1.03(3) . ? 
C22 H22A 0.99(2) . ? 
C22 H22B 1.00(3) . ? 
C22 H22C 1.04(3) . ? 
C23 H23A 0.99(3) . ? 
C23 H23B 0.98(2) . ? 
C23 H23C 0.95(3) . ? 
C24 C25 1.534(2) . ? 
C24 H24A 1.00(2) . ? 
C24 H24B 1.00(2) . ? 
C25 C26 1.503(3) . ? 
C25 H25A 0.97(2) . ? 
C25 H25B 0.97(2) . ? 
C26 H26A 1.01(2) . ? 
C26 H26B 0.98(2) . ? 
C27 C28 1.497(3) . ? 
C28 H28A 1.00(3) . ? 
C28 H28B 0.99(3) . ? 
C28 H28C 0.97(3) . ? 
C29 C30 1.527(3) . ? 
C29 H29A 1.01(2) . ? 
C29 H29B 1.00(2) . ? 
C30 H30A 1.08(2) . ? 
C30 H30B 1.01(2) . ? 
C30 H30C 0.99(2) . ? 
C31 C32 1.527(3) . ? 
C31 H31B 1.01(2) . ? 
C31 H31A 1.02(2) . ? 
C32 H32A 1.02(3) . ? 
C32 H32B 0.99(3) . ? 
C32 H32C 1.00(3) . ? 
C33 C34 1.536(2) . ? 
C33 H33B 0.99(2) . ? 
C33 H33A 1.00(2) . ? 
C34 C35 1.502(3) . ? 
C34 H34A 1.01(2) . ? 
C34 H34B 0.99(2) . ? 
C35 H35A 1.02(2) . ? 
C35 H35B 1.00(2) . ? 
C36 C37 1.491(3) . ? 
C37 H37A 0.97(3) . ? 
C37 H37B 1.04(3) . ? 
C37 H37C 1.00(3) . ? 
C38 H38A 0.98(3) . ? 
C38 H38B 0.93(3) . ? 
C38 H38C 1.00(3) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
C2 O2 C21 115.3(2) . . ? 
C3 O4 C22 115.3(2) . . ? 
C27 O5 C26 116.65(15) . . ? 
C36 O7 C35 115.71(14) . . ? 
C1 N1 C4 120.24(14) . . ? 
C6 N2 C9 110.27(15) . . ? 
C6 N2 H2N 125.5(12) . . ? 
C9 N2 H2N 124.1(12) . . ? 
C11 N3 C14 104.62(13) . . ? 
C19 N4 C16 109.98(15) . . ? 
C19 N4 H4N 127.3(12) . . ? 
C16 N4 H4N 122.3(12) . . ? 
N1 C1 C20 124.0(2) . . ? 
N1 C1 C2 121.2(2) . . ? 
C20 C1 C2 114.4(2) . . ? 
O1 C2 O2 123.8(2) . . ? 
O1 C2 C1 123.5(2) . . ? 
O2 C2 C1 112.6(2) . . ? 
O3 C3 O4 123.2(2) . . ? 
O3 C3 C4 124.5(2) . . ? 
O4 C3 C4 112.1(2) . . ? 
N1 C4 C5 124.0(2) . . ? 
N1 C4 C3 120.6(2) . . ? 
C5 C4 C3 114.9(2) . . ? 
C4 C5 C6 131.9(2) . . ? 
C4 C5 H5 113.7(11) . . ? 
C6 C5 H5 114.3(11) . . ? 
N2 C6 C5 127.6(2) . . ? 
N2 C6 C7 106.99(15) . . ? 
C5 C6 C7 125.4(2) . . ? 
C8 C7 C6 108.30(15) . . ? 
C8 C7 C23 127.0(2) . . ? 
C6 C7 C23 124.7(2) . . ? 
C7 C8 C9 107.2(2) . . ? 
C7 C8 C24 128.4(2) . . ? 
C9 C8 C24 124.2(2) . . ? 
N2 C9 C10 125.3(2) . . ? 
N2 C9 C8 107.15(14) . . ? 
C10 C9 C8 127.4(2) . . ? 
C9 C10 C11 126.8(2) . . ? 
C9 C10 H10 113.9(10) . . ? 
C11 C10 H10 119.1(10) . . ? 
N3 C11 C10 124.0(2) . . ? 
N3 C11 C12 111.69(14) . . ? 
C10 C11 C12 124.3(2) . . ? 
C13 C12 C11 105.94(15) . . ? 
C13 C12 C29 128.3(2) . . ? 
C11 C12 C29 125.8(2) . . ? 
C12 C13 C14 106.12(14) . . ? 
C12 C13 C31 128.3(2) . . ? 
C14 C13 C31 125.6(2) . . ? 
N3 C14 C15 124.1(2) . . ? 
N3 C14 C13 111.63(14) . . ? 
C15 C14 C13 124.28(15) . . ? 
C16 C15 C14 127.5(2) . . ? 
C16 C15 H15 115.2(11) . . ? 
C14 C15 H15 117.2(11) . . ? 
N4 C16 C15 125.0(2) . . ? 
N4 C16 C17 107.12(15) . . ? 
C15 C16 C17 127.8(2) . . ? 
C18 C17 C16 107.83(15) . . ? 
C18 C17 C33 128.0(2) . . ? 
C16 C17 C33 124.1(2) . . ? 
C17 C18 C19 107.9(2) . . ? 
C17 C18 C38 126.8(2) . . ? 
C19 C18 C38 125.3(2) . . ? 
N4 C19 C20 127.5(2) . . ? 
N4 C19 C18 107.09(15) . . ? 
C20 C19 C18 125.4(2) . . ? 
C19 C20 C1 131.1(2) . . ? 
C19 C20 H20 114.0(10) . . ? 
C1 C20 H20 114.9(10) . . ? 
O2 C21 H21A 107.7(12) . . ? 
O2 C21 H21B 103.8(12) . . ? 
H21A C21 H21B 110.4(18) . . ? 
O2 C21 H21C 109.6(15) . . ? 
H21A C21 H21C 110.2(19) . . ? 
H21B C21 H21C 114.7(19) . . ? 
O4 C22 H22A 104.6(14) . . ? 
O4 C22 H22B 109.9(14) . . ? 
H22A C22 H22B 111.4(20) . . ? 
O4 C22 H22C 107.5(14) . . ? 
H22A C22 H22C 114.5(19) . . ? 
H22B C22 H22C 108.7(20) . . ? 
C7 C23 H23A 111.6(14) . . ? 
C7 C23 H23B 113.3(13) . . ? 
H23A C23 H23B 102.5(19) . . ? 
C7 C23 H23C 112.2(14) . . ? 
H23A C23 H23C 103.3(21) . . ? 
H23B C23 H23C 112.9(19) . . ? 
C8 C24 C25 112.87(14) . . ? 
C8 C24 H24A 110.2(10) . . ? 
C25 C24 H24A 108.8(10) . . ? 
C8 C24 H24B 109.8(11) . . ? 
C25 C24 H24B 108.9(11) . . ? 
H24A C24 H24B 106.1(15) . . ? 
C26 C25 C24 112.4(2) . . ? 
C26 C25 H25A 108.8(11) . . ? 
C24 C25 H25A 108.7(10) . . ? 
C26 C25 H25B 109.2(11) . . ? 
C24 C25 H25B 108.4(11) . . ? 
H25A C25 H25B 109.4(15) . . ? 
O5 C26 C25 105.56(15) . . ? 
O5 C26 H26A 107.0(9) . . ? 
C25 C26 H26A 113.4(10) . . ? 
O5 C26 H26B 108.6(10) . . ? 
C25 C26 H26B 113.1(11) . . ? 
H26A C26 H26B 108.9(14) . . ? 
O6 C27 O5 123.3(2) . . ? 
O6 C27 C28 125.8(2) . . ? 
O5 C27 C28 110.9(2) . . ? 
C27 C28 H28A 109.7(16) . . ? 
C27 C28 H28B 108.6(17) . . ? 
H28A C28 H28B 108.8(23) . . ? 
C27 C28 H28C 109.8(18) . . ? 
H28A C28 H28C 116.6(26) . . ? 
H28B C28 H28C 102.9(24) . . ? 
C12 C29 C30 113.7(2) . . ? 
C12 C29 H29A 108.0(11) . . ? 
C30 C29 H29A 110.7(11) . . ? 
C12 C29 H29B 108.6(11) . . ? 
C30 C29 H29B 110.5(10) . . ? 
H29A C29 H29B 105.0(15) . . ? 
C29 C30 H30A 110.4(11) . . ? 
C29 C30 H30B 110.4(13) . . ? 
H30A C30 H30B 107.8(17) . . ? 
C29 C30 H30C 111.5(14) . . ? 
H30A C30 H30C 107.7(18) . . ? 
H30B C30 H30C 108.8(19) . . ? 
C13 C31 C32 112.8(2) . . ? 
C13 C31 H31B 108.8(11) . . ? 
C32 C31 H31B 106.9(11) . . ? 
C13 C31 H31A 109.6(10) . . ? 
C32 C31 H31A 108.0(10) . . ? 
H31B C31 H31A 110.7(15) . . ? 
C31 C32 H32A 112.1(14) . . ? 
C31 C32 H32B 104.4(14) . . ? 
H32A C32 H32B 110.7(19) . . ? 
C31 C32 H32C 110.5(16) . . ? 
H32A C32 H32C 107.6(21) . . ? 
H32B C32 H32C 111.7(22) . . ? 
C17 C33 C34 112.34(14) . . ? 
C17 C33 H33B 110.0(11) . . ? 
C34 C33 H33B 109.5(11) . . ? 
C17 C33 H33A 110.4(10) . . ? 
C34 C33 H33A 106.0(10) . . ? 
H33B C33 H33A 108.5(15) . . ? 
C35 C34 C33 113.3(2) . . ? 
C35 C34 H34A 108.3(11) . . ? 
C33 C34 H34A 107.8(11) . . ? 
C35 C34 H34B 109.4(10) . . ? 
C33 C34 H34B 109.7(10) . . ? 
H34A C34 H34B 108.2(15) . . ? 
O7 C35 C34 106.74(15) . . ? 
O7 C35 H35A 108.3(10) . . ? 
C34 C35 H35A 112.8(10) . . ? 
O7 C35 H35B 106.5(11) . . ? 
C34 C35 H35B 115.3(11) . . ? 
H35A C35 H35B 106.9(15) . . ? 
O8 C36 O7 123.7(2) . . ? 
O8 C36 C37 125.5(2) . . ? 
O7 C36 C37 110.8(2) . . ? 
C36 C37 H37A 109.1(16) . . ? 
C36 C37 H37B 106.7(15) . . ? 
H37A C37 H37B 112.4(21) . . ? 
C36 C37 H37C 109.6(18) . . ? 
H37A C37 H37C 106.7(23) . . ? 
H37B C37 H37C 112.3(23) . . ? 
C18 C38 H38A 116.3(15) . . ? 
C18 C38 H38B 115.6(17) . . ? 
H38A C38 H38B 103.6(22) . . ? 
C18 C38 H38C 110.0(17) . . ? 
H38A C38 H38C 103.8(22) . . ? 
H38B C38 H38C 106.5(23) . . ? 

_refine_diff_density_max    0.226 
_refine_diff_density_min   -0.222 
_refine_diff_density_rms    0.043 
#===END